13-(3-Hydroxy-2-methylpropyl)-1-azatricyclo[7.3.1.05,13]trideca-8,10-dien-6-ol

Details

• Internal ID: e60acbd3-3e92-4983-bb55-b498a25d7890
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: 13-(3-hydroxy-2-methylpropyl)-1-azatricyclo[7.3.1.05,13]trideca-8,10-dien-6-ol
• InChI: InChI=1S/C16H25NO2/c1-12(11-18)10-16-13-4-2-8-17(16)9-3-5-14(16)15(19)7-6-13/h2,4,6,12,14-15,18-19H,3,5,7-11H2,1H3
• InChI Key: KVWLCFJBYMMWDO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₅NO₂
• Molecular Weight: 263.37 g/mol
• Exact Mass: 263.188529040 g/mol
• Topological Polar Surface Area (TPSA): 43.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.9211	92.11%
Blood Brain Barrier	+	0.7570	75.70%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4870	48.70%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9095	90.95%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6497	64.97%
P-glycoprotein inhibitior	-	0.9092	90.92%
P-glycoprotein substrate	-	0.5333	53.33%
CYP3A4 substrate	+	0.5642	56.42%
CYP2C9 substrate	-	0.8135	81.35%
CYP2D6 substrate	+	0.4494	44.94%
CYP3A4 inhibition	-	0.8305	83.05%
CYP2C9 inhibition	-	0.8592	85.92%
CYP2C19 inhibition	-	0.8743	87.43%
CYP2D6 inhibition	-	0.6464	64.64%
CYP1A2 inhibition	-	0.8496	84.96%
CYP2C8 inhibition	-	0.8883	88.83%
CYP inhibitory promiscuity	-	0.9251	92.51%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5093	50.93%
Eye corrosion	-	0.9765	97.65%
Eye irritation	-	0.8876	88.76%
Skin irritation	-	0.6855	68.55%
Skin corrosion	-	0.8410	84.10%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4456	44.56%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5968	59.68%
skin sensitisation	-	0.7968	79.68%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7501	75.01%
Acute Oral Toxicity (c)	III	0.6446	64.46%
Estrogen receptor binding	-	0.8432	84.32%
Androgen receptor binding	-	0.5703	57.03%
Thyroid receptor binding	-	0.4922	49.22%
Glucocorticoid receptor binding	-	0.5510	55.10%
Aromatase binding	-	0.7703	77.03%
PPAR gamma	-	0.6841	68.41%
Honey bee toxicity	-	0.9365	93.65%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.8513	85.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.12%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.00%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.98%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.52%	91.11%
CHEMBL4208	P20618	Proteasome component C5	87.82%	90.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.75%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.61%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.60%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.53%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	86.01%	95.93%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	82.54%	90.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.49%	98.33%
CHEMBL237	P41145	Kappa opioid receptor	82.24%	98.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.97%	90.71%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.50%	96.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.41%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14487534
• LOTUS: LTS0208066
• wikiData: Q105146769